MMsINC Database Search


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MMsINC code: MMs03660009

Type: Ionized
Formula: C₈H₁₂NO₇-

SMILES:

O1C(CO)C(O)C([O-])C(NC(=O)CO)C1=O

InChI:

InChI=1/C8H12NO7/c10-1-3-6(13)7(14)5(8(15)16-3)9-4(12)2-11/h3,5-7,10-11,13H,1-2H2,(H,9,12)/q-1/t3-,5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1386 kcal/mol

Physical Properties
Molecular Weight: 234.184 g/mol	logS: 0.41852	SlogP: -3.4588	Reactive groups: 0

Topological Properties
Globularity: 0.0923894	Sterimol/B1: 3.19788	Sterimol/B2: 3.47498	Sterimol/B3: 4.03844
Sterimol/B4: 4.24961	Sterimol/L: 13.0497

Surface and Volume Properties
Accessible surface: 404.099	Positive charged surface: 252.32	Negative charged surface: 151.779	Volume: 188.375
Hydrophobic surface: 160.777	Hydrophilic surface: 243.322

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 1	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03660008
PUBCHEM-ZINC06292563